NP-MRD: Showing NP-Card for (2r,3s)-3-[(1r,3as,3bs,4r,9s,9ar,9bs,11ar)-9-(acetyloxy)-4-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-[(2s)-2,3,3-trimethyloxiran-2-yl]butan-2-yl 3-(methylsulfanyl)-3-oxopropanoate (NP0214133)

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Record Information

Version

2.0

Created at

2022-09-05 13:20:58 UTC

Updated at

2022-09-05 13:20:59 UTC

NP-MRD ID

NP0214133

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3s)-3-[(1r,3as,3bs,4r,9s,9ar,9bs,11ar)-9-(acetyloxy)-4-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-[(2s)-2,3,3-trimethyloxiran-2-yl]butan-2-yl 3-(methylsulfanyl)-3-oxopropanoate

Description

22-O-[(Methylthio)carbonyl]acetylpetuniasterone B belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group. Based on a literature review very few articles have been published on 22-O-[(Methylthio)carbonyl]acetylpetuniasterone B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052215212D          

 43 47  0  0  1  0            999 V2000
    3.5662   -1.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2807   -1.4391    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9952   -0.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2854    0.9861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309052215212D          

 43 47  0  0  1  0            999 V2000
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    4.9952   -0.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7097   -1.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4241   -1.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4241   -0.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1386   -1.4391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8531   -1.0266    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8531   -0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5675    0.2109    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0978   -0.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2854    0.9861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0978    0.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5710    1.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8947    0.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5675   -1.4391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2820   -1.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5675   -2.2641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2350   -2.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9800   -3.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1550   -3.5337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6030   -4.1468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7960   -3.9752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5411   -3.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0931   -2.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9001   -2.7490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7286   -1.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2440   -4.5883    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9891   -3.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4989   -5.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9469   -5.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1399   -5.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5879   -6.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850   -5.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4370   -4.4168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1821   -3.6322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -3.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1202   -2.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8231   -4.0737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3059   -5.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8579   -4.9314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6649   -5.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  1  0  0  0
 19 17  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  1  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  1  0  0  0
 24 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 29 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 31 41  1  0  0  0  0
 41 42  1  0  0  0  0
 23 42  1  0  0  0  0
 42 43  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0214133

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSC(=O)CC(=O)O[C@H](C[C@]1(C)OC1(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)C[C@H](OC(C)=O)[C@]4(C)[C@H]3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C34H50O8S/c1-18(26(17-33(6)31(3,4)42-33)41-28(38)16-29(39)43-8)22-9-10-23-30-24(11-12-32(22,23)5)34(7)20(14-25(30)37)13-21(36)15-27(34)40-19(2)35/h13,18,22-27,30,37H,9-12,14-17H2,1-8H3/t18-,22+,23-,24-,25+,26+,27-,30-,32+,33-,34-/m0/s1

> <INCHI_KEY>
OHEDEHGBHXSULQ-VVINNDCVSA-N

> <FORMULA>
C34H50O8S

> <MOLECULAR_WEIGHT>
618.83

> <EXACT_MASS>
618.322639744

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
68.77193021384235

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-3-[(1S,2R,3S,9R,10S,11S,14R,15R)-3-(acetyloxy)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]-1-[(2S)-2,3,3-trimethyloxiran-2-yl]butan-2-yl 3-(methylsulfanyl)-3-oxopropanoate

> <JCHEM_LOGP>
4.486172549999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.748143211189046

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.64143652150014

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6353383299946155

> <JCHEM_POLAR_SURFACE_AREA>
119.50000000000001

> <JCHEM_REFRACTIVITY>
164.1056

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-3-[(1S,2R,3S,9R,10S,11S,14R,15R)-3-(acetyloxy)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]-1-[(2S)-2,3,3-trimethyloxiran-2-yl]butan-2-yl 3-(methylsulfanyl)-3-oxopropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       6.657  -1.916   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       7.991  -2.686   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       9.324  -1.916   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.324  -0.376   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.658  -2.686   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.992  -1.916   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.992  -0.376   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      13.325  -2.686   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      14.659  -1.916   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.659  -0.376   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.993   0.394   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.983  -0.786   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      15.466   1.841   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      16.983   1.573   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.866   2.835   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.470   1.175   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.993  -2.686   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.326  -1.916   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.993  -4.226   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.239  -5.132   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.763  -6.596   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.223  -6.596   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.192  -7.741   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.686  -7.420   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.210  -5.956   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.240  -4.811   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.747  -5.132   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.427  -3.625   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.655  -8.565   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.180  -7.100   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.131 -10.030   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.101 -11.174   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.595 -10.854   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.564 -11.998   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.119  -9.389   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.149  -8.245   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.673  -6.780   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.167  -6.460   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.691  -4.995   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.136  -7.604   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      13.638 -10.350   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.668  -9.205   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      16.175  -9.525   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   11   15   16                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    9   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24   42                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22   19   28                                             
CONECT   28   27                                                            
CONECT   29   24   30   31   36                                             
CONECT   30   29                                                            
CONECT   31   29   32   41                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   29   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   31   42                                                       
CONECT   42   41   23   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₅₀O₈S

Average Mass

618.8300 Da

Monoisotopic Mass

618.32264 Da

IUPAC Name

(2R,3S)-3-[(1S,2R,3S,9R,10S,11S,14R,15R)-3-(acetyloxy)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]-1-[(2S)-2,3,3-trimethyloxiran-2-yl]butan-2-yl 3-(methylsulfanyl)-3-oxopropanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CSC(=O)CC(=O)O[C@H](C[C@]1(C)OC1(C)C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)C[C@H](OC(C)=O)[C@]4(C)[C@H]3CC[C@]12C

InChI Identifier

InChI=1S/C34H50O8S/c1-18(26(17-33(6)31(3,4)42-33)41-28(38)16-29(39)43-8)22-9-10-23-30-24(11-12-32(22,23)5)34(7)20(14-25(30)37)13-21(36)15-27(34)40-19(2)35/h13,18,22-27,30,37H,9-12,14-17H2,1-8H3/t18-,22+,23-,24-,25+,26+,27-,30-,32+,33-,34-/m0/s1

InChI Key

OHEDEHGBHXSULQ-VVINNDCVSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Monohydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Cholesterol-skeleton
Cholestane-skeleton
Monohydroxy bile acid, alcohol, or derivatives
Steroid ester
3-oxo-delta-4-steroid
3-oxosteroid
Hydroxysteroid
7-hydroxysteroid
Oxosteroid
Delta-4-steroid
Cyclohexenone
Dicarboxylic acid or derivatives
1,3-dicarbonyl compound
Cyclic alcohol
Carboxylic acid ester
Carbothioic s-ester
Cyclic ketone
Ketone
Thiocarboxylic acid ester
Secondary alcohol
Ether
Oxirane
Dialkyl ether
Organoheterocyclic compound
Oxacycle
Sulfenyl compound
Carboxylic acid derivative
Thiocarboxylic acid or derivatives
Alcohol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organosulfur compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.49	ChemAxon
pKa (Strongest Acidic)	12.64	ChemAxon
pKa (Strongest Basic)	-0.64	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	119.5 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	164.11 m³·mol⁻¹	ChemAxon
Polarizability	68.77 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

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BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

102150666

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3s)-3-[(1r,3as,3bs,4r,9s,9ar,9bs,11ar)-9-(acetyloxy)-4-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-[(2s)-2,3,3-trimethyloxiran-2-yl]butan-2-yl 3-(methylsulfanyl)-3-oxopropanoate (NP0214133)

MOL for NP0214133 ((2r,3s)-3-[(1r,3as,3bs,4r,9s,9ar,9bs,11ar)-9-(acetyloxy)-4-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-[(2s)-2,3,3-trimethyloxiran-2-yl]butan-2-yl 3-(methylsulfanyl)-3-oxopropanoate)

3D MOL for NP0214133 ((2r,3s)-3-[(1r,3as,3bs,4r,9s,9ar,9bs,11ar)-9-(acetyloxy)-4-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-[(2s)-2,3,3-trimethyloxiran-2-yl]butan-2-yl 3-(methylsulfanyl)-3-oxopropanoate)

3D SDF for NP0214133 ((2r,3s)-3-[(1r,3as,3bs,4r,9s,9ar,9bs,11ar)-9-(acetyloxy)-4-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-[(2s)-2,3,3-trimethyloxiran-2-yl]butan-2-yl 3-(methylsulfanyl)-3-oxopropanoate)

3D-SDF for NP0214133 ((2r,3s)-3-[(1r,3as,3bs,4r,9s,9ar,9bs,11ar)-9-(acetyloxy)-4-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-[(2s)-2,3,3-trimethyloxiran-2-yl]butan-2-yl 3-(methylsulfanyl)-3-oxopropanoate)

PDB for NP0214133 ((2r,3s)-3-[(1r,3as,3bs,4r,9s,9ar,9bs,11ar)-9-(acetyloxy)-4-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-[(2s)-2,3,3-trimethyloxiran-2-yl]butan-2-yl 3-(methylsulfanyl)-3-oxopropanoate)

3D PDB for NP0214133 ((2r,3s)-3-[(1r,3as,3bs,4r,9s,9ar,9bs,11ar)-9-(acetyloxy)-4-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-[(2s)-2,3,3-trimethyloxiran-2-yl]butan-2-yl 3-(methylsulfanyl)-3-oxopropanoate)

SMILES for NP0214133 ((2r,3s)-3-[(1r,3as,3bs,4r,9s,9ar,9bs,11ar)-9-(acetyloxy)-4-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-[(2s)-2,3,3-trimethyloxiran-2-yl]butan-2-yl 3-(methylsulfanyl)-3-oxopropanoate)

INCHI for NP0214133 ((2r,3s)-3-[(1r,3as,3bs,4r,9s,9ar,9bs,11ar)-9-(acetyloxy)-4-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-[(2s)-2,3,3-trimethyloxiran-2-yl]butan-2-yl 3-(methylsulfanyl)-3-oxopropanoate)

Structure for NP0214133 ((2r,3s)-3-[(1r,3as,3bs,4r,9s,9ar,9bs,11ar)-9-(acetyloxy)-4-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-[(2s)-2,3,3-trimethyloxiran-2-yl]butan-2-yl 3-(methylsulfanyl)-3-oxopropanoate)

3D Structure for NP0214133 ((2r,3s)-3-[(1r,3as,3bs,4r,9s,9ar,9bs,11ar)-9-(acetyloxy)-4-hydroxy-9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,4h,5h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl]-1-[(2s)-2,3,3-trimethyloxiran-2-yl]butan-2-yl 3-(methylsulfanyl)-3-oxopropanoate)